2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol

C25H25F4N4O2+ — CID 163530696

IUPAC2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol
SMILESCOc1cc(C2=C(F)C(N)=[N+](CC(O)c3cc(F)c(F)c(F)c3)CCC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F4N4O2/c1-14-11-33(13-31-14)20-6-5-15(10-22(20)35-2)17-4-3-7-32(25(30)23(17)28)12-21(34)16-8-18(26)24(29)19(27)9-16/h5-6,8-11,13,21,30,34H,3-4,7,12H2,1-2H3/p+1
InChIKeyDSSYOGKWHRLVSE-UHFFFAOYSA-O
MW489.49 g/mol
LogP4.18
Rot. Bonds6

About 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol

2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol (PubChem CID 163530696) has the molecular formula C25H25F4N4O2+ and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol
PubChem CID163530696
Molecular FormulaC25H25F4N4O2+
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol
SMILESCOc1cc(C2=C(F)C(N)=[N+](CC(O)c3cc(F)c(F)c(F)c3)CCC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F4N4O2/c1-14-11-33(13-31-14)20-6-5-15(10-22(20)35-2)17-4-3-7-32(25(30)23(17)28)12-21(34)16-8-18(26)24(29)19(27)9-16/h5-6,8-11,13,21,30,34H,3-4,7,12H2,1-2H3/p+1
InChIKeyDSSYOGKWHRLVSE-UHFFFAOYSA-O
XLogP4.18
TPSA76.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635106
5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42634396
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635283
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
CID 58110743
5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 25224796
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine
CID 58110609
2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol
CID 70256794
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 58110805
6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269866

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol (CID 163530696) is 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol is COc1cc(C2=C(F)C(N)=[N+](CC(O)c3cc(F)c(F)c(F)c3)CCC2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is DSSYOGKWHRLVSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24F4N4O2/c1-14-11-33(13-31-14)20-6-5-15(10-22(20)35-2)17-4-3-7-32(25(30)23(17)28)12-21(34)16-8-18(26)24(29)19(27)9-16/h5-6,8-11,13,21,30,34H,3-4,7,12H2,1-2H3/p+1.
What are the key properties of 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol?
2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 489.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-6-fluoro-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3,4-dihydro-2H-azepin-1-ium-1-yl]-1-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 163530696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).